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### Feature details
Creating a Hamiltonian and performing VQE calculations starting from a DFT calculation using the [Quantum ESPRESSO package](https://www.quantum-espresso.org/). This would also i…
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### Required prerequisites
- [X] Consult the [security policy](https://github.com/NVIDIA/cuda-quantum/security/policy). If reporting a security vulnerability, do not report the bug using this form. U…
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Hi,
currently, I am working on a project that requires me to add a potential (constant initially) in the Hartree-Fock Hamiltonian. This means, that, I would like to have an Hamiltonian be composed b…
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Dear YangZhong,
I am writing to you regarding a memory issue I am encountering while calculating the band structure of a system with 3903 atoms using `band_cal_parallel.py`. With parameters set to …
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Slightly non-standard usage, but I was wondering whether the following workflow would be something possible within this code.
I am hoping to compute two HCI states of two different hamiltonians (e.…
ghb24 updated
5 months ago
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Hi,
I am wondering if it is possible to make multiple waveguides each has a different length in time.
```julia
bw = WaveguideBasis(2, 2, times)
```
Thank you very much!
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Thanks for this package. I tried the example in the README with `progress=true` (on Julia 1.10 and AdvancedHMC v0.6.1):
```julia
using AdvancedHMC, ForwardDiff
using LogDensityProblems
using Li…
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Pulled from main branch. In `double_bracket.py`, within function `eval_dbr_unitary`, the `operator` for when the mode is `DoubleBracketGeneratorType.group_commutator_3` and `DoubleBracketGeneratorType…
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Here is my numerical problem: I want to compute a Hamiltonian square root of a given skew-Hamiltonian matrix.
The following article [Structure-Preserving Schur Methods for Computing Square Roots of…
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**Is your feature request related to a problem? Please describe.**
Currently, it is not possible to get energies (and forces, etc.) consistent with some given initial charges (i.e., with `maxSCCItera…
acroy updated
2 months ago